#------------------------------------------------------------------------------ #$Date: 2011-07-04 21:24:21 +0300 (Mon, 04 Jul 2011) $ #$Revision: 22560 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230357.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2230357_Fobs loop_ _publ_author_name 'Wu, Xiang-Hua' _publ_section_title ; Chlorido[1-(diphenylphosphanyl)cobaltocenium]gold(I) hexafluoridophosphate ; _journal_coeditor_code HY2423 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m798 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.577 _cell_angle_gamma 90.000 _cell_length_a 11.5565 _cell_length_b 14.8537 _cell_length_c 27.9832 _exptl_crystal_F_000 2864.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file hy2423Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' t in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1178.54 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 4 0 0 40451.93 46964.08 2857.54 o 6 0 0 24273.46 29504.38 2632.53 o 8 0 0 139906.20 159177.78 7353.38 o 10 0 0 6360.82 6919.56 360.93 o 12 0 0 924.82 964.30 230.16 o 14 0 0 6868.22 6898.00 586.68 o 1 1 0 70527.09 79949.29 6156.25 o 3 1 0 113915.06 126952.66 11272.30 o 5 1 0 60874.93 62713.84 5366.43 o 7 1 0 2056.40 2075.45 157.98 o 9 1 0 25500.45 27433.12 733.26 o 11 1 0 2952.76 3060.65 207.46 o 13 1 0 9035.15 9510.19 619.43 o 0 2 0 18981.13 20740.97 1074.63 o 2 2 0 84206.89 103489.95 6587.77 o 4 2 0 15531.83 19716.43 877.13 o 6 2 0 30358.59 28227.53 1707.04 o 8 2 0 2914.96 2357.43 376.75 o 10 2 0 11117.06 10752.44 744.44 o 12 2 0 17.00 48.91 140.02 o 14 2 0 67.81 74.98 213.76 o 1 3 0 1284.40 1469.96 269.10 o 3 3 0 5821.27 6774.81 428.92 o 5 3 0 61659.95 74224.54 2383.41 o 7 3 0 477.29 419.52 80.01 o 9 3 0 13594.01 15164.67 379.82 o 11 3 0 570.31 837.47 152.16 o 13 3 0 6884.22 7076.23 403.38 o 0 4 0 61945.94 60868.81 8548.68 o 2 4 0 500.01 843.77 141.57 o 4 4 0 126523.68 136370.66 9843.46 o 6 4 0 38182.40 38285.82 1730.81 o 8 4 0 48839.35 50546.78 1541.08 o 10 4 0 11786.65 12599.99 331.81 o 12 4 0 2705.26 2799.49 287.77 o 1 5 0 65813.70 74449.70 5491.52 o 3 5 0 33500.94 35063.19 3803.27 o 5 5 0 103138.75 116373.09 8320.55 o 7 5 0 1984.09 1745.48 187.67 o 9 5 0 44745.80 48332.17 1685.68 o 11 5 0 210.33 464.85 172.61 o 13 5 0 3164.23 3256.70 406.14 o 0 6 0 5479.07 5015.16 600.91 o 2 6 0 81370.48 71339.66 11691.81 o 4 6 0 72594.95 71109.81 8091.58 o 6 6 0 1968.85 1726.07 113.22 o 8 6 0 440.69 585.54 109.82 o 10 6 0 4612.41 4395.08 281.75 o 12 6 0 5287.85 5195.73 349.22 o 1 7 0 41981.66 42208.59 3469.34 o 3 7 0 80.78 220.84 76.10 o 5 7 0 964.92 1080.05 137.23 o 7 7 0 3928.57 3901.18 231.63 o 9 7 0 6480.19 6203.13 272.55 o 11 7 0 325.83 305.42 178.92 o 13 7 0 72.24 0.00 197.04 o 0 8 0 79853.64 89494.13 11457.10 o 2 8 0 94911.73 110001.85 6562.65 o 4 8 0 119871.63 124724.91 9903.05 o 6 8 0 1478.36 1495.09 129.61 o 8 8 0 1607.05 1792.30 158.83 o 10 8 0 9513.91 9453.48 403.08 o 12 8 0 6775.44 6585.57 392.57 o 1 9 0 153464.69 153832.31 13307.99 o 3 9 0 21374.47 23774.51 1353.61 o 5 9 0 35790.35 38968.20 3145.08 o 7 9 0 8139.90 7502.36 531.81 o 9 9 0 42536.30 45042.59 1764.45 o 11 9 0 108.89 171.10 160.87 o 0 10 0 92987.53 105818.31 14051.82 o 2 10 0 524.23 433.71 71.80 o 4 10 0 30151.65 34317.25 1980.84 o 6 10 0 5580.72 6021.53 612.89 o 8 10 0 27605.89 27157.55 1647.41 o 10 10 0 11688.10 12943.13 561.85 o 1 11 0 11005.35 12177.09 950.24 o 3 11 0 3574.58 3706.92 270.96 o 5 11 0 1448.99 1638.09 132.48 o 7 11 0 258.09 155.25 124.22 o 9 11 0 756.21 807.34 200.58 o 11 11 0 1424.82 1484.58 300.62 o 0 12 0 11434.64 13428.73 1589.90 o 2 12 0 95.87 167.59 76.04 o 4 12 0 23947.14 21970.68 3106.84 o 6 12 0 225.91 172.10 120.49 o 8 12 0 3889.92 4468.50 318.10 o 10 12 0 5978.33 6342.05 585.07 o 1 13 0 35387.51 37265.08 5785.66 o 3 13 0 28731.96 21902.18 6123.24 o 5 13 0 42105.50 29440.16 8451.36 o 7 13 0 1370.82 1678.86 228.64 o 9 13 0 7382.77 8023.10 424.00 o 0 14 0 109506.56 120577.67 36098.33 o 2 14 0 17.20 149.35 128.21 o 4 14 0 18211.66 18964.03 2429.22 o 6 14 0 9144.33 8952.14 1406.95 o 8 14 0 8263.86 8615.71 1062.41 o 1 15 0 3586.76 3792.43 327.69 o 3 15 0 2403.78 2882.62 563.71 o 5 15 0 2225.27 2537.59 399.33 o 7 15 0 119.86 250.88 266.51 o 0 16 0 9849.80 9360.13 2943.59 o 2 16 0 457.88 377.26 169.17 o 4 16 0 437.00 433.32 189.89 o 6 16 0 3778.45 4445.68 832.63 o 1 17 0 10727.58 11456.05 1734.77 o 3 17 0 947.38 878.24 296.25 o 5 17 0 11066.13 10192.30 2599.36 o 0 18 0 11963.96 12422.70 4169.28 o 2 18 0 692.69 751.11 227.08 o -13 1 1 122.40 218.22 164.15 o -11 1 1 2137.73 2481.25 195.17 o -9 1 1 24817.64 26792.83 705.65 o -7 1 1 36543.05 31984.52 2736.22 o -5 1 1 4188.69 4241.23 353.13 o -3 1 1 2141.11 2071.28 167.94 o -1 1 1 263969.53 240317.78 32273.39 o 1 1 1 60985.07 68651.26 5845.00 o 3 1 1 68035.16 71015.95 5661.48 o 5 1 1 9747.91 10693.30 722.89 o 7 1 1 18328.64 17555.94 1472.07 o 9 1 1 1495.96 1586.20 145.02 o 11 1 1 11308.82 11648.05 372.62 o 13 1 1 889.68 1009.65 223.82 o -14 2 1 2381.00 2634.25 354.25 o -12 2 1 4019.24 4308.04 297.53 o -10 2 1 43219.96 44789.31 1416.32 o -8 2 1 18216.86 19456.58 797.77 o -6 2 1 95912.54 109541.07 4767.23 o -4 2 1 3831.19 4143.45 187.86 o -2 2 1 611059.31 556895.38 54100.76 o 0 2 1 4968.78 5734.64 519.04 o 2 2 1 26741.57 31951.51 2423.05 o 4 2 1 148504.80 159894.69 9874.37 o 6 2 1 132935.16 134799.67 7405.49 o 8 2 1 31421.52 30533.61 1332.26 o 10 2 1 469.91 617.26 127.28 o 12 2 1 26097.78 25998.09 638.70 o -13 3 1 2.61 0.00 170.87 o -11 3 1 20643.78 20412.35 543.83 o -9 3 1 1487.61 1623.00 147.30 o -7 3 1 89298.62 100045.85 2598.78 o -5 3 1 83165.13 97823.88 4026.53 o -3 3 1 102199.13 116374.53 8116.90 o -1 3 1 64051.93 77708.72 4604.57 o 1 3 1 97504.23 96856.04 11201.31 o 3 3 1 278496.59 305612.59 22896.31 o 5 3 1 774.25 699.54 58.36 o 7 3 1 111724.49 130722.75 2756.05 o 9 3 1 7987.55 8801.10 325.84 o 11 3 1 15392.96 15545.94 486.33 o 13 3 1 3415.98 3600.02 322.49 o -12 4 1 2129.10 2199.35 265.58 o -10 4 1 760.43 659.22 144.98 o -8 4 1 1766.25 1716.22 126.88 o -6 4 1 27838.80 32079.05 1392.12 o -4 4 1 14067.65 16266.19 1210.45 o -2 4 1 613.48 783.25 146.68 o 0 4 1 70518.69 74568.42 6930.32 o 2 4 1 29215.47 31326.03 3828.61 o 4 4 1 488.61 607.44 51.75 o 6 4 1 68.26 134.47 41.93 o 8 4 1 39928.54 40980.80 1170.25 o 10 4 1 9127.53 9947.30 349.12 o 12 4 1 246.73 210.44 171.07 o -13 5 1 1011.23 1023.79 237.61 o -11 5 1 1503.69 1582.93 195.23 o -9 5 1 1560.38 1539.96 148.16 o -7 5 1 11010.40 11035.78 480.23 o -5 5 1 11256.05 11413.30 828.49 o -3 5 1 2146.64 2342.02 245.62 o -1 5 1 76657.69 85155.96 6085.24 o 1 5 1 19374.02 23686.61 1756.11 o 3 5 1 31946.29 35256.88 3857.26 o 5 5 1 6308.04 6826.54 500.66 o 7 5 1 30349.23 29977.85 1717.10 o 9 5 1 7669.07 7712.09 235.87 o 11 5 1 1125.90 1492.32 224.49 o 13 5 1 260.02 206.62 189.73 o -12 6 1 4556.96 5069.99 349.96 o -10 6 1 8432.52 8582.94 449.09 o -8 6 1 4161.88 4096.55 347.50 o -6 6 1 98098.20 98347.54 9514.91 o -4 6 1 428.96 383.58 50.93 o -2 6 1 137157.67 146352.55 7091.90 o 0 6 1 22126.70 25989.87 2255.54 o 2 6 1 249297.69 262832.75 21128.77 o 4 6 1 3092.89 2603.11 258.99 o 6 6 1 7581.49 8529.01 674.08 o 8 6 1 31013.64 33884.09 1486.23 o 10 6 1 9811.79 10265.70 425.29 o 12 6 1 6237.15 6728.61 389.25 o -13 7 1 1309.87 1603.14 273.05 o -11 7 1 31325.44 32323.92 1158.75 o -9 7 1 1099.45 878.83 121.49 o -7 7 1 4733.35 5070.74 337.03 o -5 7 1 91491.52 94788.14 10037.18 o -3 7 1 191873.11 207183.30 17575.60 o -1 7 1 159094.19 164155.42 14662.02 o 1 7 1 8809.33 9838.04 1002.80 o 3 7 1 196880.17 176125.23 29519.18 o 5 7 1 3398.89 3260.26 257.81 o 7 7 1 27535.37 29771.70 1598.21 o 9 7 1 1393.52 1337.89 134.73 o 11 7 1 15573.65 17074.23 606.43 o -12 8 1 3101.25 3334.65 323.16 o -10 8 1 1613.71 1616.97 251.61 o -8 8 1 4475.22 5229.93 280.55 o -6 8 1 41747.88 43664.29 3471.59 o -4 8 1 1480.66 1244.47 81.89 o -2 8 1 31888.79 34976.04 2637.23 o 0 8 1 983.50 1085.12 81.16 o 2 8 1 127281.27 114931.50 16793.64 o 4 8 1 4975.03 4880.65 426.14 o 6 8 1 4621.01 4477.02 265.36 o 8 8 1 10822.35 10831.02 582.19 o 10 8 1 964.26 948.80 179.85 o 12 8 1 5195.85 5144.90 366.79 o -11 9 1 1447.25 1573.78 247.49 o -9 9 1 284.33 236.58 122.53 o -7 9 1 1168.88 1298.76 142.71 o -5 9 1 1398.13 1350.81 112.41 o -3 9 1 16701.70 18196.81 1536.69 o -1 9 1 17796.02 20093.16 2029.29 o 1 9 1 12630.67 13528.31 1014.99 o 3 9 1 4143.42 3842.03 233.25 o 5 9 1 1009.11 1065.15 104.45 o 7 9 1 251.37 619.16 163.92 o 9 9 1 2350.13 2840.00 233.93 o 11 9 1 658.58 612.87 228.67 o -10 10 1 5915.50 5986.38 323.40 o -8 10 1 36.91 131.73 112.95 o -6 10 1 47773.16 47956.18 4418.73 o -4 10 1 13045.64 12001.29 1554.98 o -2 10 1 37658.51 37273.33 4538.26 o 0 10 1 29848.23 35135.96 2895.42 o 2 10 1 49153.83 48470.41 3502.47 o 4 10 1 4780.07 5787.27 312.20 o 6 10 1 12197.18 12205.09 1232.01 o 8 10 1 30211.49 34466.38 1903.29 o 10 10 1 6605.98 6553.31 379.25 o -11 11 1 8108.69 8380.87 722.51 o -9 11 1 5216.20 5471.91 508.84 o -7 11 1 45278.60 45373.98 3706.57 o -5 11 1 27263.04 27112.04 2904.45 o -3 11 1 32267.75 34231.64 3307.53 o -1 11 1 46966.30 46368.45 4067.52 o 1 11 1 12329.66 12831.26 1043.87 o 3 11 1 70730.28 70380.28 5276.97 o 5 11 1 360.30 380.76 103.92 o 7 11 1 53311.34 48249.24 5644.45 o 9 11 1 5983.91 6445.29 368.42 o 11 11 1 6452.29 6695.12 796.82 o -10 12 1 10743.52 11354.81 870.17 o -8 12 1 2790.85 3462.87 296.36 o -6 12 1 23442.18 22195.23 2796.66 o -4 12 1 57.52 150.58 83.04 o -2 12 1 53984.05 56059.82 5576.09 o 0 12 1 2649.78 3007.64 229.44 o 2 12 1 10253.87 9762.08 1086.22 o 4 12 1 32390.93 35119.95 4331.78 o 6 12 1 24394.69 21693.10 2619.69 o 8 12 1 7183.33 7844.97 536.78 o 10 12 1 96.95 72.76 182.52 o -9 13 1 2022.83 2582.91 296.10 o -7 13 1 1727.38 1583.10 191.83 o -5 13 1 52.29 118.35 110.14 o -3 13 1 3462.12 3357.06 391.04 o -1 13 1 11910.38 13796.62 1656.57 o 1 13 1 58.18 152.32 110.35 o 3 13 1 6563.15 5809.41 1131.20 o 5 13 1 2418.13 2289.95 200.91 o 7 13 1 2444.89 2463.48 257.02 o 9 13 1 518.58 488.82 198.48 o -8 14 1 144.95 217.68 257.02 o -6 14 1 2681.93 2617.21 573.92 o -4 14 1 2364.22 2219.96 236.11 o -2 14 1 9572.69 10112.60 1385.59 o 0 14 1 1767.63 1696.58 222.08 o 2 14 1 7230.63 7489.42 763.37 o 4 14 1 3329.31 3225.01 425.14 o 6 14 1 4037.50 3732.17 295.32 o 8 14 1 288.49 253.92 174.49 o -7 15 1 14815.40 15334.83 1910.24 o -5 15 1 1996.86 1807.75 312.04 o -3 15 1 6798.75 7256.21 1263.00 o -1 15 1 51446.95 53000.18 9050.89 o 1 15 1 12429.18 12648.12 1844.35 o 3 15 1 22823.47 23611.50 3795.51 o 5 15 1 1148.76 1044.90 238.67 o 7 15 1 8524.06 9154.69 744.85 o -6 16 1 14730.97 15528.85 2140.52 o -4 16 1 62.42 199.58 302.40 o -2 16 1 36278.43 36398.78 6356.80 o 0 16 1 530.93 451.66 165.61 o 2 16 1 18236.73 18790.63 3782.50 o 4 16 1 9755.82 8086.12 1622.33 o 6 16 1 8310.88 9229.31 1267.14 o -5 17 1 8323.64 7245.40 1642.55 o -3 17 1 2248.08 2418.00 351.04 o -1 17 1 1648.44 1740.11 417.90 o 1 17 1 1964.38 2241.31 405.83 o 3 17 1 10633.98 10570.60 2028.23 o 5 17 1 101.78 181.54 283.23 o -2 18 1 989.76 770.28 232.17 o 0 18 1 252.70 273.56 174.51 o 2 18 1 9.93 29.22 156.11 o -14 0 2 4700.33 3989.12 707.75 o -12 0 2 11418.50 12323.66 518.11 o -10 0 2 3085.75 2999.59 265.75 o -8 0 2 19095.59 21158.81 1784.28 o -6 0 2 8253.59 7252.67 558.14 o -4 0 2 339219.31 405847.56 24610.89 o -2 0 2 124684.22 157288.67 10796.81 o 2 0 2 223030.58 262401.50 13372.50 o 4 0 2 166215.02 181310.19 14000.34 o 6 0 2 104534.46 109277.65 10838.18 o 8 0 2 9250.67 8117.28 1058.49 o 10 0 2 44730.75 48480.17 1825.77 o 12 0 2 2669.41 2735.84 390.95 o -13 1 2 5632.56 5613.70 389.58 o -11 1 2 5661.50 5750.90 351.83 o -9 1 2 26868.41 29109.54 945.23 o -7 1 2 12023.54 9284.45 1013.13 o -5 1 2 2549.97 3200.05 368.51 o -3 1 2 295435.00 359016.69 22526.05 o -1 1 2 26527.63 31345.54 3123.42 o 1 1 2 57659.55 74818.13 5088.33 o 3 1 2 1570.44 1665.02 120.32 o 5 1 2 123077.78 133929.64 9026.17 o 7 1 2 3536.79 3825.16 303.66 o 9 1 2 9302.99 9970.84 277.18 o 11 1 2 13158.22 14433.59 374.84 o 13 1 2 2595.21 2687.30 297.46 o -14 2 2 204.77 348.69 192.66 o -12 2 2 1805.84 1825.37 213.54 o -10 2 2 1081.08 1121.35 141.88 o -8 2 2 556.03 720.71 90.30 o -6 2 2 3937.02 5815.29 187.31 o -4 2 2 3124.26 3858.23 160.73 o -2 2 2 271036.03 302833.41 30288.00 o 0 2 2 19709.10 26228.83 3554.55 o 2 2 2 102954.03 132745.30 9388.98 o 4 2 2 14689.38 16149.67 1032.00 o 6 2 2 29038.72 26404.27 1786.41 o 8 2 2 4826.28 5031.59 228.16 o 10 2 2 650.20 679.63 129.03 o 12 2 2 1000.92 1166.39 200.02 o -13 3 2 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